63020661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 12 13 14 14 14 10 13 9 26 9 12 13 6 7 8 9 10 15 16 11 17 18 19 20 21 12 22 23 24 25 14 27 28 29 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -2.1323 1.9262 1.5636 -2.8502 1.5502 0.4025 2.874 1.2778 1.6688 -0.9839 4.126 -1.5428 -3.2638 -4.616 0.6356 0.3771 3.0501 2.7677 1.1955 0.352 2.0709 4.0817 5.0062 4.2813 -1.0413 2.0079 -5.1383 -4.5652 -5.2194 1.404 -1.7863 -1.5035 -1.0791 0.4581 0.6711 0.9533 1.2622 -1.0292 0.2434 0.8175 -1.0163 0.1373 0.4677 0.1244 1.7305 0.4051 2.009 2.3335 0.9416 1.125 1.462 1.1184 -0.2145 -1.9333 -2.7379 1.1368 0.9485 -0.4401 0.1063 0.7736 -1.4473 0.1394 0.0243 1.0588 0.6793 -1.2625 -0.3241 0.6311 -0.1817 0.5802 -0.1386 -0.6388 1.9836 1.35 1.614 0.9614 -1.0494 -1.7522 -2.0052 -1.0639 0.3963 -0.5095 0.859 0.5501 0.0526 -1.621 -0.7433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C19E7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.9759 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18113901593656634496 13380535 76 18411136952379914706 14993402 34 18187938338900398564 15375358 24 18409726274872128601 15775835 57 17917990607218376807 15852999 172 18411419535400314962 16945 1 18261688050556422672 18186145 218 18262524684974847383 19422 9 12463307915578842448 200 152 17275102834242895457 20201158 50 18272370884225713393 20279233 1 18342741836190627819 20523700 14 18342175596160376047 20645476 183 17894624885996635483 20645477 70 18271524200343640255 20671657 53 17914910737884304046 21501502 16 18199752440241601321 21730867 7 18273216404340909232 23402539 116 18187635946773423845 23402655 69 18271518711596955941 23419403 2 17333885856868605458 23552423 10 18261116270461457715 23557571 272 18337678623894552483 23559900 14 18412825798583339488 296302 2 17603866727890171356 3060560 45 17775564260486904748 57005193 9 18336255803933971851 58051976 378 18412543219130373948 7364860 26 18342459184345827522 8030462 33 18130798840759470329 81539 233 18409730686072528086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 275.24 6.85 1.59 1.08 3.14 0.39 -0.18 -1.28 -0.95 -0.47 -0.1 -0.35 0.01 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 541.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 55 59 36 80 19 61 7 22 74 51 75 73 46 71 67 65 53 66 50 49 12 69 62 52 58 21 16 13 56 41 77 78 17 79 76 60 72 27 11 64 81 15 26 54 70 35 43 39 57 4 6 37 34 5 47 9 20 10 45 32 68 18 48 29 14 63 25 23 31 44 28 24 38 30 42 8 2 33 40 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 10 -0.14 12 0.08 13 0.2 14 0.18 2 -0.65 25 0.15 26 0.5 3 -0.57 4 -0.57 5 0.06 6 0.18 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 2 3 9 anion 5 1 4 10 12 13 rings 14 1 0 1 0 0 0 0 1 1